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Compound Detail

CHEMBL5421259

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Nc1nc2ccn(CCCCc3cc(F)c(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)c2c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5421259
Phase Preclinical
Structure Type MOL
InChI Key KYOKJEAGHHMCMW-HNNXBMFYSA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

491.4
MW (Da)
1.66
ALogP
7
HBA
5
HBD
180.4
PSA (Ų)
0.25
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23F2N5O6
MW 491.45
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.46

Activity Summary

Ki 4 meas. best 5.51
IC50 3 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CHO
CHEMBL613853
 IC50 8.59 8.355 2.5 2
KB
CHEMBL398
 IC50 8.03 8.03 9.3 1
Serine hydroxymethyltransferase, cytosolic
CHEMBL1772927
 Ki 5.51 5.51 3120.0 1
Serine hydroxymethyltransferase, mitochondrial
CHEMBL4295747
 Ki 5.49 5.49 3250.0 1
Bifunctional purine biosynthesis protein ATIC
CHEMBL2518
 Ki 4.98 4.98 10480.0 1
Trifunctional purine biosynthetic protein adenosine-3
CHEMBL3972
 Ki 4.49 4.49 32120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CHO IC50 = 2.55 nM 8.59 Antitumor activity against CHO cells expressing human FR-alpha (RT16) transporte... 37582241
CHO IC50 = 7.5 nM 8.12 Antitumor activity against CHO cells expressing human FR-beta (D4) transporter a... 37582241
KB IC50 = 9.26 nM 8.03 Antitumor activity against human KB cells expressing RFC transporter coexpressin... 37582241
Serine hydroxymethyltransferase, cytosolic Ki = 3120.0 nM 5.51 Binding affinity to N-terminal 6His-tagged full length truncated SHMT1 (unknown ... 37582241
Serine hydroxymethyltransferase, mitochondrial Ki = 3250.0 nM 5.49 Binding affinity to N-terminal 6His-tagged truncated SHMT2 (30 to 504 residues) ... 37582241
Bifunctional purine biosynthesis protein ATIC Ki = 10480.0 nM 4.98 Binding affinity to N-terminal 6His-tagged full length human ATIC expressed in E... 37582241
Trifunctional purine biosynthetic protein adenosine-3 Ki = 32120.0 nM 4.49 Binding affinity to N-terminal 6His-tagged human GARFTase (808 to 1010 residues)... 37582241

Literature References

PubMed DOI Target Context # Activities
37582241 10.1021/acs.jmedchem.3c00763 CHO 5
37582241 10.1021/acs.jmedchem.3c00763 Trifunctional purine biosynthetic protein adenosine-3 1
37582241 10.1021/acs.jmedchem.3c00763 Bifunctional purine biosynthesis protein ATIC 1
37582241 10.1021/acs.jmedchem.3c00763 Serine hydroxymethyltransferase, cytosolic 1
37582241 10.1021/acs.jmedchem.3c00763 Serine hydroxymethyltransferase, mitochondrial 1
37582241 10.1021/acs.jmedchem.3c00763 KB 1
37582241 10.1021/acs.jmedchem.3c00763 HPAC 1
37582241 10.1021/acs.jmedchem.3c00763 Unchecked 1

Data from ChEMBL 36 via Core Engine